MMsINC Database Search


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MMsINC code: MMs00946535

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1ccccc1CNC(=O)CC=1C(Oc2c(ccc(O)c2)C=1C)=O

InChI:

InChI=1/C19H16ClNO4/c1-11-14-7-6-13(22)8-17(14)25-19(24)15(11)9-18(23)21-10-12-4-2-3-5-16(12)20/h2-8,22H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.807 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -5.30572	SlogP: 3.711	Reactive groups: 0

Topological Properties
Globularity: 0.0343057	Sterimol/B1: 2.21433	Sterimol/B2: 2.52046	Sterimol/B3: 4.05167
Sterimol/B4: 6.55133	Sterimol/L: 19.1024

Surface and Volume Properties
Accessible surface: 596.797	Positive charged surface: 307.81	Negative charged surface: 288.988	Volume: 321.75
Hydrophobic surface: 453.662	Hydrophilic surface: 143.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.